Compound Detail
CHEMBL1214756
SPICATIN Enter ChEMBL ID:
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CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3[C@H]3COC(O)(C(C)(C)O)[C@H](O)C3)[C@@]21C
Basic Information
| ChEMBL ID | CHEMBL1214756 |
| Name | SPICATIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QMPWWBJWTUYRPO-HCEUJBAUSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
544.7
MW (Da)
4.34
ALogP
7
HBA
3
HBD
113.3
PSA (Ų)
0.36
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.56 | 5.415 | 2740.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 2740.0 | nM | 5.56 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 a... | 20669933 |
| Plasmodium falciparum | IC50 | = | 5400.0 | nM | 5.27 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D10 ... | 20669933 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20669933 | 10.1021/np100325q | Plasmodium falciparum | 2 |
Data from ChEMBL 36 via Core Engine